MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01009337

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCc1cccnc1)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C21H19N5O/c1-14-11-18(21(27)23-13-16-7-6-10-22-12-16)19-15(2)25-26(20(19)24-14)17-8-4-3-5-9-17/h3-12H,13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1385 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.64706	SlogP: 3.62874	Reactive groups: 0

Topological Properties
Globularity: 0.0471407	Sterimol/B1: 1.969	Sterimol/B2: 3.21068	Sterimol/B3: 4.08784
Sterimol/B4: 9.1405	Sterimol/L: 19.0728

Surface and Volume Properties
Accessible surface: 635.822	Positive charged surface: 405.014	Negative charged surface: 225.155	Volume: 349
Hydrophobic surface: 571.734	Hydrophilic surface: 64.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.